Molecule

ID:99787

General Information
Structure
MolImage
Molecular Formula
C₅H₈F₃NO₂
Molecular Mass
171.1177296
Exact Mass
171.05071316
Charge
0
InChI
InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)
InChIKey
KTZZIDWVKLDWBF-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CCC(F)(F)F
Isomeric Smiles
OC(=O)C(CCC(F)(F)F)N
Calculated Properties
JChem
Acid pKa
1.6207387
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6840365
LogD (pH = 7.4)
-1.6870768
Log P
-1.6840893
Molar Refractivity
30.4056
Polarizability
11.7356
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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